N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

C13H20BrNO2S — CID 65352843

IUPACN-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)C1COCCO1
InChIInChI=1S/C13H20BrNO2S/c1-2-5-15-11(12-9-16-6-7-17-12)8-10-3-4-13(14)18-10/h3-4,11-12,15H,2,5-9H2,1H3
InChIKeyDXZNJCWCFVEQAQ-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.84
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (PubChem CID 65352843) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
PubChem CID65352843
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)C1COCCO1
InChIInChI=1S/C13H20BrNO2S/c1-2-5-15-11(12-9-16-6-7-17-12)8-10-3-4-13(14)18-10/h3-4,11-12,15H,2,5-9H2,1H3
InChIKeyDXZNJCWCFVEQAQ-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]hydrazine
CID 105295651
N-[2-(5-bromothiophen-2-yl)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 65330697
N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352896
N-[2-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65353005
1-(5-bromothiophen-2-yl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103546567
N-[1-(7-bicyclo[4.1.0]heptanyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115840919
2-(5-bromothiophen-2-yl)-N-ethyl-1-(oxolan-2-yl)ethanamine
CID 65328636
N-[2-(2-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352793
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 65352285
N-[1-(1,4-dioxan-2-yl)-2-(5-ethyl-2-pyridinyl)ethyl]propan-1-amine
CID 115824336
1-(1,4-dioxan-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 65352692

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (CID 65352843) is N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Br)s1)C1COCCO1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The InChIKey is DXZNJCWCFVEQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-2-5-15-11(12-9-16-6-7-17-12)8-10-3-4-13(14)18-10/h3-4,11-12,15H,2,5-9H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65352843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).